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32 4 33 31 85 2 1 33 6 32 34 86 1 1 34 7 39 33 87 2 1 35 8 36 37 88 1 1 36 2 35 3 89 2 1 37 9 35 38 90 1 1 38 10 41 37 91 2 1 39 1 5 34 92 1 1 41 3 46 38 95 2 1 42 14 43 44 96 1 1 43 15 42 45 97 1 1 44 11 42 53 98 1 1 45 16 49 43 99 2 1 47 17 48 50 103 1 1 48 19 47 51 104 1 1 49 11 13 45 105 1 1 50 12 47 55 106 1 1 51 20 52 48 107 2 1 52 12 18 51 110 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 18.532 17.666 15.9339 19.398 19.398 21.1301 21.1301 17.666 15.9339 14.2019 13.2756 5.4795 14.1358 14.1512 15.8794 15.8717 3.7552 7.2115 5.4911 7.2192 11.5474 17.666 3.7436 15.9176 10.6872 2.0116 20.264 21.9961 21.9961 2.8602 18.532 19.398 20.264 20.264 16.7999 16.7999 15.9339 15.0679 19.398 17.666 15.0679 14.1474 15.0115 13.2794 15.0076 14.2019 4.6193 5.4872 14.1397 4.6154 6.3513 6.3474 12.4154 18.532 3.7475 18.532 17.666 14.9999 16.7999 16.7999 15.906 15.906 14.9999 8.0795 19.398 10.6833 9.8154 8.9436 8.0833 9.8115 8.9513 2.8757 20.264 19.398 20.264 21.1301 2.8718 21.1301 3.7359 2.0038 3.732 2 2.8641 17.995 19.9349 20.801 20.801 16.7999 17.3369 15.397 14.5309 19.9349 17.4539 17.0554 15.0679 13.6117 15.0139 12.7413 15.5458 14.5119 13.6649 13.8919 4.0811 4.9515 14.6754 4.613 6.3537 19.9349 21.667 6.8856 21.1301 18.2029 15.397 13.6649 12.8157 12.0187 3.5376 3.1365 13.6155 15.8818 16.4098 17.666 3.217 4.9553 7.2216 15.9132 14.4642 8.9412 7.5476 10.3473 8.9537 20.264 18.8611 15.3842 4.274 1.4681 19.7271 22.533 4.2678 1.4619 21.9961 2.3221 -1.0298 -3.5298 -3.5298 -3.5298 0.4702 -2.5298 -0.5298 -5.5298 -6.5298 -5.5298 3.9977 3.5277 2.4944 6.4943 5.4877 3.4877 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8 8 8 8 8 8 22 22 31 32 33 34 35 36 37 38 39 41 42 43 44 45 47 48 49 50 51 52 54 54 57 58 58 59 59 60 62 64 64 65 65 67 67 68 69 73 74 75 76 77 77 79 80 81 82 56 60 40 4 6 7 8 2 9 10 5 46 14 15 53 16 17 19 13 55 20 18 56 57 59 61 63 60 62 61 63 68 69 73 74 70 71 70 71 76 75 78 78 79 80 81 82 83 83 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2060 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E000000000000000000000000000000000000003468D1A2400000000091F400001A00000800000C14B09803320EC00006408802A0D208020208002420000888014688C81D373686351EA27963A5E0150FB987CAECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromenylium-7-yl]oxy-tetrahydropyran-2-yl]methoxycarbonyl]phenoxy]tetrahydropyran-2-yl]methyl 4-hydroxybenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxybenzoic acid [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[oxo-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyrylium-7-yl]oxy]-2-oxanyl]methoxy]methyl]phenoxy]-2-oxanyl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-[4-[[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4S,5R,6S)-6-[4-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-2-[3,4,5-tris(oxidanyl)phenyl]chromenylium-7-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl 4-oxidanylbenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxybenzoic acid [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-1-benzopyrylium-7-yl]oxy]tetrahydropyran-2-yl]methoxycarbonyl]phenoxy]tetrahydropyran-2-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C53H58O30/c1-18-34(58)39(63)43(67)50(76-18)75-17-33-38(62)42(66)46(70)53(83-33)80-30-14-25-26(55)12-24(13-29(25)79-47(30)21-10-27(56)35(59)28(57)11-21)78-52-45(69)41(65)37(61)32(82-52)16-74-49(72)20-4-8-23(9-5-20)77-51-44(68)40(64)36(60)31(81-51)15-73-48(71)19-2-6-22(54)7-3-19/h2-14,18,31-34,36-46,50-53,58,60-70H,15-17H2,1H3,(H4-,54,55,56,57,59,71)/p+1/t18-,31+,32+,33+,34-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,50+,51+,52+,53+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YODABPUZPVYDEF-CIBWSIAMSA-O Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1175.30911546 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C53H59O30+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1176.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)OC6C(C(C(C(O6)COC(=O)C7=CC=C(C=C7)OC8C(C(C(C(O8)COC(=O)C9=CC=C(C=C9)O)O)O)O)O)O)O)O)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C9=CC=C(C=C9)O)O)O)O)O)O)O)O)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 471 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1175.30911546 83 20 20 0 0 0 0 0 1 -1